4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol

C17H16ClN3OS — CID 82065936

IUPAC4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3OS/c1-9-8-10(22)6-7-12(9)19-15-14-11-4-2-3-5-13(11)23-16(14)21-17(18)20-15/h6-8,22H,2-5H2,1H3,(H,19,20,21)
InChIKeyHKFSUINLHWBTJM-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.98
Rot. Bonds2

About 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol

4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol (PubChem CID 82065936) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol.

Molecular Properties

Compound Name4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
PubChem CID82065936
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(Cl)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H16ClN3OS/c1-9-8-10(22)6-7-12(9)19-15-14-11-4-2-3-5-13(11)23-16(14)21-17(18)20-15/h6-8,22H,2-5H2,1H3,(H,19,20,21)
InChIKeyHKFSUINLHWBTJM-UHFFFAOYSA-N
XLogP4.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol with MolForge

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Related Compounds

5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
3-[(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
CID 93214043
N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]phenol
CID 82065580
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 93214045
4-[(2-chloro-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
CID 93214032
4-N,4-N-diethyl-2-methyl-1-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzene-1,4-diamine
CID 23850502
N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5066401
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-methylphenol
CID 101088452

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol?
The IUPAC name of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol (CID 82065936) is 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol.
What is the SMILES notation for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol?
The canonical SMILES for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol is Cc1cc(O)ccc1Nc1nc(Cl)nc2sc3c(c12)CCCC3.
What is the InChIKey of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol?
The InChIKey is HKFSUINLHWBTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-9-8-10(22)6-7-12(9)19-15-14-11-4-2-3-5-13(11)23-16(14)21-17(18)20-15/h6-8,22H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol?
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol has a molecular weight of 345.86 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol is sourced from PubChem (CID 82065936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).